(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 432899
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1([C@H]2[C@@H](CN(Cc3n(ccc3)c3cnccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C20H23N3OS/c1-15-7-11-25-20(15)18-6-10-22(14-19(18)24)13-17-5-3-9-23(17)16-4-2-8-21-12-16/h2-5,7-9,11-12,18-19,24H,6,10,13-14H2,1H3/t18-,19-/m1/s1
• InChIKey: RNXLZPBGLUXCKI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5318934
• LogD (pH = 7.4): 2.4182909
• Log P: 3.279032
• 摩尔折射率: 112.1301 cm^3
• 极化性: 39.801834 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.59
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4